2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 16686
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1(C(CCCC1)C(=O)O)C(=O)N1CCCC1
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)N1CCCC1
• InChI: InChI=1S/C12H19NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h9-10H,1-8H2,(H,15,16)
• InChIKey: ZOLDEFAIBWNKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(Pyrrolidine-1-carbonyl)-cyclohexane-carboxylic acid; 2-(pyrrolidin-1-ylcarbonyl)cyclohexanecarboxylic acid; 2-[(pyrrolidin-1-yl)carbonyl]cyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 414872-66-5
• MDL Number: MFCD00583193
• PubChem SID: 160979993
• PubChem CID: 2837862

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.5510592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16500689
• LogD (pH = 7.4): -1.6081452
• Log P: 1.159108
• Molar Refractivity: 59.2424 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.15

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%